Compound Detail

CHEMBL2037211

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CN1CCN(c2cc(C(=O)Nc3cccc(Nc4ccc5c(c4)NC(=O)/C5=C\c4ccc[nH]4)c3)cc(C(F)(F)F)c2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2037211
Phase	Preclinical
Structure Type	MOL
InChI Key	JECVRFZSSMBKTJ-VEILYXNESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

586.6

MW (Da)

6.27

ALogP

HBA

HBD

92.5

PSA (Å²)

0.20

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C32H29F3N6O2
MW	586.62
Aromatic Rings	4
Heavy Atoms	43
NP-Likeness	-1.37

Activity Summary

IC50 26 meas. best 8.15

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
BDNF/NT-3 growth factors receptor CHEMBL4898	IC50	8.15	8.15	7.0	1
High affinity nerve growth factor receptor CHEMBL2815	IC50	8.15	8.15	7.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	7.92	7.5075	12.0	4
Platelet-derived growth factor receptor beta CHEMBL2749	IC50	6.7	6.7	200.0	1
Mast/stem cell growth factor receptor Kit CHEMBL2034798	IC50	6.3	6.3	500.0	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2034799	IC50	6.1	6.1	800.0	1
Unchecked CHEMBL612545	IC50	5.52	5.47	3000.0	2
Vascular endothelial growth factor receptor 1 CHEMBL3516	IC50	5.44	5.44	3600.0	1
Macrophage colony-stimulating factor 1 receptor CHEMBL5570	IC50	5.43	5.43	3700.0	1
ADMET CHEMBL612558	IC50	5.35	5.35	4500.0	1
Cytoplasmic tyrosine-protein kinase BMX CHEMBL2034793	IC50	5.31	5.31	4900.0	1
Macrophage-stimulating protein receptor CHEMBL1795170	IC50	5.31	5.31	4900.0	1
Mitogen-activated protein kinase 9 CHEMBL2034797	IC50	5.29	5.29	5100.0	1
Hepatocyte growth factor receptor CHEMBL5585	IC50	5.29	5.29	5100.0	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL3074	IC50	5.28	5.28	5300.0	1
Insulin receptor CHEMBL3187	IC50	5.27	5.27	5400.0	1
Insulin-like growth factor 1 receptor CHEMBL5381	IC50	5.24	5.24	5700.0	1
Tyrosine-protein kinase receptor Tie-1 CHEMBL2034800	IC50	5.23	5.23	5900.0	1
Tyrosine-protein kinase Lyn CHEMBL2258	IC50	5.22	5.22	6000.0	1
Proto-oncogene tyrosine-protein kinase ROS CHEMBL2034802	IC50	5.22	5.22	6000.0	1
Tyrosine-protein kinase ZAP-70 CHEMBL2034801	IC50	5.22	5.22	6000.0	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL2034796	IC50	5.19	5.19	6400.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
High affinity nerve growth factor receptor	IC50	=	7.0	nM	8.15	Inhibition of TRKA by HTRF assay	24900443
BDNF/NT-3 growth factors receptor	IC50	=	7.0	nM	8.15	Inhibition of TRKB by HTRF assay	24900443
NON-PROTEIN TARGET	IC50	=	12.0	nM	7.92	Antiproliferative activity against mouse BA/F3 cells expressing Tel-TRKC	24900443
NON-PROTEIN TARGET	IC50	=	12.0	nM	7.92	Antiproliferative activity against mouse BA/F3 cells expressing Tel-TRKB	24900443
NON-PROTEIN TARGET	IC50	=	13.0	nM	7.89	Antiproliferative activity against mouse BA/F3 cells expressing Tel-TRKA	24900443
Platelet-derived growth factor receptor beta	IC50	=	200.0	nM	6.7	Inhibition of Tel-fused PDGFRbeta in mouse BA/F3 cells	24900443
Mast/stem cell growth factor receptor Kit	IC50	=	500.0	nM	6.3	Inhibition of Tel-fused KIT in mouse BA/F3 cells	24900443
NON-PROTEIN TARGET	IC50	=	500.0	nM	6.3	Antiproliferative activity against mouse BA/F3 cells expressing Tel-KDR	24900443
Proto-oncogene tyrosine-protein kinase receptor Ret	IC50	=	800.0	nM	6.1	Inhibition of Tel-fused RET in mouse BA/F3 cells	24900443
Unchecked	IC50	=	3000.0	nM	5.52	Inhibition of NMP-ALK in mouse BA/F3 cells	24900443
Vascular endothelial growth factor receptor 1	IC50	=	3600.0	nM	5.44	Inhibition of Tel-fused FLT1 in mouse BA/F3 cells	24900443
Macrophage colony-stimulating factor 1 receptor	IC50	=	3700.0	nM	5.43	Inhibition of Tel-fused FMS in mouse BA/F3 cells	24900443
Unchecked	IC50	=	3800.0	nM	5.42	Inhibition of Bcr-ABL in mouse BA/F3 cells	24900443
ADMET	IC50	=	4500.0	nM	5.35	Antiproliferative activity against wild type mouse BA/F3 cells in presence of IL...	24900443
Macrophage-stimulating protein receptor	IC50	=	4900.0	nM	5.31	Inhibition of Tel-fused RON in mouse BA/F3 cells	24900443
Cytoplasmic tyrosine-protein kinase BMX	IC50	=	4900.0	nM	5.31	Inhibition of Tel-fused BMX in mouse BA/F3 cells	24900443
Hepatocyte growth factor receptor	IC50	=	5100.0	nM	5.29	Inhibition of Tel-fused MET in mouse BA/F3 cells	24900443
Mitogen-activated protein kinase 9	IC50	=	5100.0	nM	5.29	Inhibition of Tel-fused JNK2 in mouse BA/F3 cells	24900443
Proto-oncogene tyrosine-protein kinase Src	IC50	=	5300.0	nM	5.28	Inhibition of Tel-fused SRC in mouse BA/F3 cells	24900443
Insulin receptor	IC50	=	5400.0	nM	5.27	Inhibition of Tel-fused INSR in mouse BA/F3 cells	24900443

Literature References

PubMed	DOI	Target Context	# Activities
24900443	10.1021/ml200261d	NON-PROTEIN TARGET	4
24900443	10.1021/ml200261d	Unchecked	2
24900443	10.1021/ml200261d	Mitogen-activated protein kinase 9	1
24900443	10.1021/ml200261d	High affinity nerve growth factor receptor	1
24900443	10.1021/ml200261d	BDNF/NT-3 growth factors receptor	1
24900443	10.1021/ml200261d	Cytoplasmic tyrosine-protein kinase BMX	1
24900443	10.1021/ml200261d	Vascular endothelial growth factor receptor 1	1
24900443	10.1021/ml200261d	Receptor-type tyrosine-protein kinase FLT3	1
24900443	10.1021/ml200261d	Macrophage colony-stimulating factor 1 receptor	1
24900443	10.1021/ml200261d	Insulin-like growth factor 1 receptor	1
24900443	10.1021/ml200261d	Insulin receptor	1
24900443	10.1021/ml200261d	Proto-oncogene tyrosine-protein kinase ROS	1
24900443	10.1021/ml200261d	Mast/stem cell growth factor receptor Kit	1
24900443	10.1021/ml200261d	Hepatocyte growth factor receptor	1
24900443	10.1021/ml200261d	Tyrosine-protein kinase Lyn	1
24900443	10.1021/ml200261d	Platelet-derived growth factor receptor beta	1
24900443	10.1021/ml200261d	Proto-oncogene tyrosine-protein kinase receptor Ret	1
24900443	10.1021/ml200261d	Macrophage-stimulating protein receptor	1
24900443	10.1021/ml200261d	Proto-oncogene tyrosine-protein kinase Src	1
24900443	10.1021/ml200261d	Tyrosine-protein kinase receptor Tie-1	1

Data from ChEMBL 36 via Core Engine